Materials Data on Ca3(BN2)2 by Materials Project

doi:10.17188/1728761

Title: Materials Data on Ca3(BN2)2 by Materials Project

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Abstract

Ca3B2N4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of distorted corner, edge, and face-sharing CaN6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ca–N bond distances ranging from 2.44–2.67 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of distorted corner, edge, and face-sharing CaN6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Ca–N bond distances ranging from 2.38–2.75 Å. In the third Ca2+ site, Ca2+ is bonded to six N3- atoms to form face-sharing CaN6 octahedra. There are three shorter (2.35 Å) and three longer (2.40 Å) Ca–N bond lengths. In the fourth Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of corner, edge, and face-sharing CaN6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are two shorter (2.60 Å) and four longer (2.63 Å) Ca–N bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometrymore »« less

Publication Date:: Sat Jan 12 23:00:00 EST 2019

Other Number(s):: mp-1227905

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-Ca-N; Ca3(BN2)2; crystal structure

OSTI Identifier:: 1728761

DOI:: https://doi.org/10.17188/1728761

Citation Formats


                    Materials Data on Ca3(BN2)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1728761.

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                    Materials Data on Ca3(BN2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728761

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                    2019.  
"Materials Data on Ca3(BN2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728761.  https://www.osti.gov/servlets/purl/1728761. Pub date:Sat Jan 12 23:00:00 EST 2019

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@article{osti_1728761,

  title        = {Materials Data on Ca3(BN2)2 by Materials Project},

  
  abstractNote = {Ca3B2N4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of distorted corner, edge, and face-sharing CaN6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ca–N bond distances ranging from 2.44–2.67 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of distorted corner, edge, and face-sharing CaN6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Ca–N bond distances ranging from 2.38–2.75 Å. In the third Ca2+ site, Ca2+ is bonded to six N3- atoms to form face-sharing CaN6 octahedra. There are three shorter (2.35 Å) and three longer (2.40 Å) Ca–N bond lengths. In the fourth Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of corner, edge, and face-sharing CaN6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are two shorter (2.60 Å) and four longer (2.63 Å) Ca–N bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. In the third B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one B3+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one B3+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one B3+ atom.},

  doi          = {10.17188/1728761},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 23:00:00 EST 2019},

  month        = {Sat Jan 12 23:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1728761

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